Geometry & MOs

Info

ID:	376649
PubChem CID:	134222670
Reduced:	O2N5C33H41 (1)
Stoich.:	A2B5C33D41 (1)
Weight, g/mol:	504.331171
ΔH_f, kcal/mol:	-24.12
Dipole, Da:	3.36
IP(EA), eV:	-9.05(-0.9)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[4-[[3-(cyanatomethyl)-3,5,5-trimethylcyclohexyl]amino]-4-oxobutan-2-yl] N-[3-(isocyanatomethyl)-3,5,5-trimethylcyclohexyl]carbamate

Drug info:

PubChemData

Geometry & MOs

Info

ID:

PubChem CID:

Reduced:

Stoich.:

Weight, g/mol:

ΔH_f, kcal/mol:

Dipole, Da:

IP(EA), eV:

Spin(S_z, S²):

Charge, e:

Chem-info

IUPAC name:

Drug info:

Smile

CCC(=O)N(C)C1CCC(CC1)CC(=O)NC2=NN=C(C(=C2)C3=CC=CC=C3)C4=CC=C(C=C4)C5(CC(C5)C)N

DOS

IR

Vibrations

Geometry & MOs

Info

ID:

PubChem CID:

Reduced:

Stoich.:

Weight, g/mol:

ΔHf, kcal/mol:

Dipole, Da:

IP(EA), eV:

Spin(Sz, S2):

Charge, e:

Chem-info

IUPAC name:

Drug info:

Smile

CCC(=O)N(C)C1CCC(CC1)CC(=O)NC2=NN=C(C(=C2)C3=CC=CC=C3)C4=CC=C(C=C4)C5(CC(C5)C)N

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):